(2,5-dioxocyclohexylidene)methyl 2,2,4,4,7-pentamethyl-6-oxooctanoate

C20H30O5 — CID 177144718

IUPAC(2,5-dioxocyclohexylidene)methyl 2,2,4,4,7-pentamethyl-6-oxooctanoate
SMILESCC(C)C(=O)CC(C)(C)CC(C)(C)C(=O)OC=C1CC(=O)CCC1=O
InChIInChI=1S/C20H30O5/c1-13(2)17(23)10-19(3,4)12-20(5,6)18(24)25-11-14-9-15(21)7-8-16(14)22/h11,13H,7-10,12H2,1-6H3
InChIKeyGQUMPOZRDTXYSU-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.79
Rot. Bonds7

About (2,5-dioxocyclohexylidene)methyl 2,2,4,4,7-pentamethyl-6-oxooctanoate

(2,5-dioxocyclohexylidene)methyl 2,2,4,4,7-pentamethyl-6-oxooctanoate (PubChem CID 177144718) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2,5-dioxocyclohexylidene)methyl 2,2,4,4,7-pentamethyl-6-oxooctanoate.

Molecular Properties

Compound Name(2,5-dioxocyclohexylidene)methyl 2,2,4,4,7-pentamethyl-6-oxooctanoate
PubChem CID177144718
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(2,5-dioxocyclohexylidene)methyl 2,2,4,4,7-pentamethyl-6-oxooctanoate
SMILESCC(C)C(=O)CC(C)(C)CC(C)(C)C(=O)OC=C1CC(=O)CCC1=O
InChIInChI=1S/C20H30O5/c1-13(2)17(23)10-19(3,4)12-20(5,6)18(24)25-11-14-9-15(21)7-8-16(14)22/h11,13H,7-10,12H2,1-6H3
InChIKeyGQUMPOZRDTXYSU-UHFFFAOYSA-N
XLogP3.79
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(1S,2E,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 11380927
Ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate
CID 101265618
methyl 2-[(1S,2E,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 134882194
methyl (2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 135024091
methyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 135024229
8-Acetyl-5,5-dimethyl-4-oxo-non-8-enoic acid, methyl ester
CID 575301
2-Carbomethoxymethyl-2-ethyl-5-(1-methylethenyl)-cyclohexanone
CID 20242797
Methyl 1-(5-methyl-2-oxohex-5-en-3-yl)cyclohexane-1-carboxylate
CID 23396876
Ethyl 2-(4,4-dimethyl-2-oxocyclohexyl)prop-2-enoate
CID 68250034
Ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate
CID 88984807
Methyl 1-(1-butoxy-4-methyl-1-oxopent-4-en-2-yl)cyclohexane-1-carboxylate
CID 89200920
(2E)-4,4-dimethyl-2-[[11-methyl-10,10-di(propan-2-yl)dodecoxy]methylidene]cyclohexan-1-one
CID 149632450

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxocyclohexylidene)methyl 2,2,4,4,7-pentamethyl-6-oxooctanoate?
The IUPAC name of (2,5-dioxocyclohexylidene)methyl 2,2,4,4,7-pentamethyl-6-oxooctanoate (CID 177144718) is (2,5-dioxocyclohexylidene)methyl 2,2,4,4,7-pentamethyl-6-oxooctanoate.
What is the SMILES notation for (2,5-dioxocyclohexylidene)methyl 2,2,4,4,7-pentamethyl-6-oxooctanoate?
The canonical SMILES for (2,5-dioxocyclohexylidene)methyl 2,2,4,4,7-pentamethyl-6-oxooctanoate is CC(C)C(=O)CC(C)(C)CC(C)(C)C(=O)OC=C1CC(=O)CCC1=O.
What is the InChIKey of (2,5-dioxocyclohexylidene)methyl 2,2,4,4,7-pentamethyl-6-oxooctanoate?
The InChIKey is GQUMPOZRDTXYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-13(2)17(23)10-19(3,4)12-20(5,6)18(24)25-11-14-9-15(21)7-8-16(14)22/h11,13H,7-10,12H2,1-6H3.
What are the key properties of (2,5-dioxocyclohexylidene)methyl 2,2,4,4,7-pentamethyl-6-oxooctanoate?
(2,5-dioxocyclohexylidene)methyl 2,2,4,4,7-pentamethyl-6-oxooctanoate has a molecular weight of 350.46 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxocyclohexylidene)methyl 2,2,4,4,7-pentamethyl-6-oxooctanoate is sourced from PubChem (CID 177144718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).